(1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

C27H29F3N10O — CID 156776993

IUPAC(1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESCc1cc(Nc2cc(C(F)F)cc(N3[C@@H]4CC[C@H]3CN(C(=O)N[C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4)n2)n[nH]1
InChIInChI=1S/C27H29F3N10O/c1-15-7-23(37-36-15)34-22-8-18(26(29)30)9-25(35-22)40-20-4-5-21(40)14-38(13-20)27(41)33-16(2)17-3-6-24(31-10-17)39-12-19(28)11-32-39/h3,6-12,16,20-21,26H,4-5,13-14H2,1-2H3,(H,33,41)(H2,34,35,36,37)/t16-,20-,21+/m0/s1
InChIKeyJNXNJTNXJWFHNX-ORYQWCPZSA-N
MW566.59 g/mol
LogP4.64
Rot. Bonds7

About (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide

(1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 156776993) has the molecular formula C27H29F3N10O and a molecular weight of 566.59 g/mol. Its IUPAC name is (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
PubChem CID156776993
Molecular FormulaC27H29F3N10O
Molecular Weight566.59 g/mol
Exact Mass566.25
IUPAC Name(1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide
SMILESCc1cc(Nc2cc(C(F)F)cc(N3[C@@H]4CC[C@H]3CN(C(=O)N[C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4)n2)n[nH]1
InChIInChI=1S/C27H29F3N10O/c1-15-7-23(37-36-15)34-22-8-18(26(29)30)9-25(35-22)40-20-4-5-21(40)14-38(13-20)27(41)33-16(2)17-3-6-24(31-10-17)39-12-19(28)11-32-39/h3,6-12,16,20-21,26H,4-5,13-14H2,1-2H3,(H,33,41)(H2,34,35,36,37)/t16-,20-,21+/m0/s1
InChIKeyJNXNJTNXJWFHNX-ORYQWCPZSA-N
XLogP4.64
TPSA119.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.59
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxamide
CID 156777029
(2S,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2-methyl-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]azetidine-3-carboxamide
CID 134193281
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]cyclobutane-1-carboxamide
CID 130433094
cis-(1S,3S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclopentane-1-carboxamide
CID 134216899
(1R)-N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-2,2-dimethylcyclohexane-1-carboxamide;6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 145307263
(1R,3R)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]bicyclo[2.1.0]pentane-1-carboxamide
CID 137425758
cis-(1S,3S)-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methyl-3-[6-methyl-2-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]cyclopentane-1-carboxamide
CID 134208574
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-N-methyl-1-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]azetidine-3-carboxamide
CID 134192977
N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methylcyclopentane-1-carboxamide;6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 142278894
N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-1-methoxy-4-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]cyclohex-3-ene-1-carboxamide
CID 129088599
N-[1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]formamide;methylcyclopentane;6-methyl-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
CID 142278871
[8-[4-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-[6-(4-methylpyrazol-1-yl)pyridazin-3-yl]methanone
CID 165093633

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide (CID 156776993) is (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is Cc1cc(Nc2cc(C(F)F)cc(N3[C@@H]4CC[C@H]3CN(C(=O)N[C@@H](C)c3ccc(-n5cc(F)cn5)nc3)C4)n2)n[nH]1.
What is the InChIKey of (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is JNXNJTNXJWFHNX-ORYQWCPZSA-N. The full InChI is InChI=1S/C27H29F3N10O/c1-15-7-23(37-36-15)34-22-8-18(26(29)30)9-25(35-22)40-20-4-5-21(40)14-38(13-20)27(41)33-16(2)17-3-6-24(31-10-17)39-12-19(28)11-32-39/h3,6-12,16,20-21,26H,4-5,13-14H2,1-2H3,(H,33,41)(H2,34,35,36,37)/t16-,20-,21+/m0/s1.
What are the key properties of (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide?
(1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 566.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[4-(difluoromethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyridinyl]-N-[(1S)-1-[6-(4-fluoropyrazol-1-yl)-3-pyridinyl]ethyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 156776993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).